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Title: Materials Data on Ca5Ga3 by Materials Project

Abstract

Ca5Ga3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a square co-planar geometry to four equivalent Ga atoms. All Ca–Ga bond lengths are 3.22 Å. In the second Ca site, Ca is bonded to five Ga atoms to form a mixture of distorted corner, edge, and face-sharing CaGa5 trigonal bipyramids. There are a spread of Ca–Ga bond distances ranging from 3.18–3.33 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to eight equivalent Ca atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to eight Ca and one Ga atom. The Ga–Ga bond length is 2.50 Å.

Publication Date:
Other Number(s):
mp-1189870
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ca5Ga3; Ca-Ga
OSTI Identifier:
1749685
DOI:
https://doi.org/10.17188/1749685

Citation Formats

The Materials Project. Materials Data on Ca5Ga3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749685.
The Materials Project. Materials Data on Ca5Ga3 by Materials Project. United States. doi:https://doi.org/10.17188/1749685
The Materials Project. 2020. "Materials Data on Ca5Ga3 by Materials Project". United States. doi:https://doi.org/10.17188/1749685. https://www.osti.gov/servlets/purl/1749685. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1749685,
title = {Materials Data on Ca5Ga3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca5Ga3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a square co-planar geometry to four equivalent Ga atoms. All Ca–Ga bond lengths are 3.22 Å. In the second Ca site, Ca is bonded to five Ga atoms to form a mixture of distorted corner, edge, and face-sharing CaGa5 trigonal bipyramids. There are a spread of Ca–Ga bond distances ranging from 3.18–3.33 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to eight equivalent Ca atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to eight Ca and one Ga atom. The Ga–Ga bond length is 2.50 Å.},
doi = {10.17188/1749685},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}